N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine

C20H28F2N4 — CID 135210556

IUPACN-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine
SMILESCC(CNC1CCCCCCC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H28F2N4/c1-20(13-26-15-23-14-25-26,18-10-9-16(21)11-19(18)22)12-24-17-7-5-3-2-4-6-8-17/h9-11,14-15,17,24H,2-8,12-13H2,1H3
InChIKeyHKTLCYVPUCAJIF-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.22
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine

N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine (PubChem CID 135210556) has the molecular formula C20H28F2N4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine
PubChem CID135210556
Molecular FormulaC20H28F2N4
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC NameN-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine
SMILESCC(CNC1CCCCCCC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H28F2N4/c1-20(13-26-15-23-14-25-26,18-10-9-16(21)11-19(18)22)12-24-17-7-5-3-2-4-6-8-17/h9-11,14-15,17,24H,2-8,12-13H2,1H3
InChIKeyHKTLCYVPUCAJIF-UHFFFAOYSA-N
XLogP4.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine (CID 135210556) is N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine is CC(CNC1CCCCCCC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine?
The InChIKey is HKTLCYVPUCAJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N4/c1-20(13-26-15-23-14-25-26,18-10-9-16(21)11-19(18)22)12-24-17-7-5-3-2-4-6-8-17/h9-11,14-15,17,24H,2-8,12-13H2,1H3.
What are the key properties of N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine?
N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine has a molecular weight of 362.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propyl]cyclooctanamine is sourced from PubChem (CID 135210556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).